1-[2-cyano-4-(1,1-difluoroethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide

C32H36F2N6O2 — CID 156502118

About 1-[2-cyano-4-(1,1-difluoroethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide

1-[2-cyano-4-(1,1-difluoroethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide (PubChem CID 156502118) has the molecular formula C32H36F2N6O2 and a molecular weight of 574.68 g/mol. Its IUPAC name is 1-[2-cyano-4-(1,1-difluoroethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-cyano-4-(1,1-difluoroethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide
• PubChem CID: 156502118
• Molecular Formula: C32H36F2N6O2
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.29
• IUPAC Name: 1-[2-cyano-4-(1,1-difluoroethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide
• SMILES: CCOc1ncccc1-c1ccc(C2(C(=O)N[C@H]3CCN(C)C3)CCN(c3ccc(C(C)(F)F)cc3C#N)CC2)cn1
• InChI: InChI=1S/C32H36F2N6O2/c1-4-42-29-26(6-5-14-36-29)27-9-7-24(20-37-27)32(30(41)38-25-11-15-39(3)21-25)12-16-40(17-13-32)28-10-8-23(31(2,33)34)18-22(28)19-35/h5-10,14,18,20,25H,4,11-13,15-17,21H2,1-3H3,(H,38,41)/t25-/m0/s1
• InChIKey: OBGOUINWOYOZPY-VWLOTQADSA-N
• XLogP: 4.88
• TPSA: 94.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyano-4-(1,1-difluoroethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide?

The IUPAC name of 1-[2-cyano-4-(1,1-difluoroethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide (CID 156502118) is 1-[2-cyano-4-(1,1-difluoroethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-cyano-4-(1,1-difluoroethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-[2-cyano-4-(1,1-difluoroethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide is CCOc1ncccc1-c1ccc(C2(C(=O)N[C@H]3CCN(C)C3)CCN(c3ccc(C(C)(F)F)cc3C#N)CC2)cn1.

What is the InChIKey of 1-[2-cyano-4-(1,1-difluoroethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide?

The InChIKey is OBGOUINWOYOZPY-VWLOTQADSA-N. The full InChI is InChI=1S/C32H36F2N6O2/c1-4-42-29-26(6-5-14-36-29)27-9-7-24(20-37-27)32(30(41)38-25-11-15-39(3)21-25)12-16-40(17-13-32)28-10-8-23(31(2,33)34)18-22(28)19-35/h5-10,14,18,20,25H,4,11-13,15-17,21H2,1-3H3,(H,38,41)/t25-/m0/s1.

What are the key properties of 1-[2-cyano-4-(1,1-difluoroethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide?

1-[2-cyano-4-(1,1-difluoroethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide has a molecular weight of 574.68 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-cyano-4-(1,1-difluoroethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 156502118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).